Theory

Through the first-principles calculation of a material's electronic structure (left), I derive the energetics of materials and the effects of pressure and defects on the thermodynamics properties. My work on the calculation of complex systems addresses minor (e.g. Al and Fe) and trace (e.g. H, C) element incorporation in deep mantle minerals and defect-formation processes in pyrochlore. Calculations are performed on an IBM cluster at The Ohio Supercomputer Center.